DUGiDocsPredicting and Understanding the Reactivity of Aza[60]fullerenes
dc.contributor.author
dc.date.accessioned
2017-01-31T14:18:15Z
dc.date.issued
2016-12-07
dc.identifier.issn
0022-3263
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dc.description.abstract
The Diels–Alder reactivity of C59NH azafullerene has been explored computationally. The regioselectivity of the process and the factors controlling the reduced reactivity of this system with respect to the parent C60 fullerene have been analyzed in detail by using the activation strain model of reactivity and the energy decomposition analysis method. It is found that the presence of the nitrogen atom and the CH fragment in the fullerene reduces the interaction between the deformed reactants along the entire reaction coordinate
dc.description.sponsorship
We are grateful for financial support from the Spanish MINECO-FEDER (Grants CTQ2013-44303-P, CTQ2016-78205-P, and CTQ2014-51912-REDC to I.F. and CTQ2014-54306-P to M.S.), Fundacion BBVA (Convocatoria 2015 de ́ Ayudas Fundación BBVA a Investigadores y Creadores Culturales), and Catalan DIUE (Projects 2014SGR931, ICREA Academia 2014 prize, and XRQTC to M.S.)
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application/pdf
dc.language.iso
eng
dc.publisher
American Chemical Society (ACS)
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info:eu-repo/grantAgreement/MINECO//CTQ2014-54306-P/ES/ESTUDIOS TEORICO-EXPERIMENTALES DE CICLACIONES CATALIZADAS POR METALES DE TRANSICION. NUEVOS DESARROLLOS EN AROMATICIDAD, FUNCIONALES DE LA DENSIDAD Y QUIMICA SUPRAMOLECULAR/
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Versió postprint del document publicat a: http://dx.doi.org/10.1021/acs.joc.6b02424
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© Journal of Organic Chemistry, 2017, vol. 82, núm. 1, p. 754-758
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Articles publicats (D-Q)
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Tots els drets reservats
dc.title
Predicting and Understanding the Reactivity of Aza[60]fullerenes
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.type.version
info:eu-repo/semantics/acceptedVersion
dc.identifier.doi
dc.identifier.idgrec
026286
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dc.relation.ProjectAcronym
dc.identifier.eissn
1520-6904